Kinoprene_CONF136_octanol

Title:	Kinoprene_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350267
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF136_octanol
O	3.304891	-1.323417	1.377819
O	2.944499	-1.343822	-0.825312
C	-4.323800	-0.039443	0.087419
C	-3.431604	1.116859	0.564790
C	-2.344067	1.559454	-0.411707
C	-1.452484	2.646124	0.183807
C	-0.209534	3.019277	-0.633341
C	-3.739287	-1.420502	0.446309
C	-5.724142	0.072781	0.680740
C	0.819620	1.892811	-0.674823
C	-0.558335	3.487904	-2.041543
C	-2.407632	-1.676368	-0.165241
C	-1.261012	-1.758977	0.518530
C	0.061718	-1.818683	-0.093599
C	0.139470	-2.055445	-1.568755
C	1.119140	-1.592368	0.717138
C	2.508375	-1.424877	0.300819
C	4.687875	-1.087967	1.141598
C	4.941806	0.257715	0.641632
C	5.166058	1.371444	0.252657
H	-4.415732	0.016971	-1.004179
H	-4.063042	1.985819	0.779917
H	-2.975269	0.844053	1.524143
H	-1.735347	0.704242	-0.710697
H	-2.820928	1.923762	-1.327247
H	-1.124685	2.327610	1.179980
H	-2.053553	3.548320	0.344357
H	0.257573	3.863909	-0.113826
H	-4.440774	-2.187500	0.100598
H	-3.679639	-1.509593	1.535319
H	-6.364972	-0.751052	0.359640
H	-5.693469	0.058553	1.773280
H	-6.208900	1.002928	0.378766
H	1.739817	2.217795	-1.165409
H	0.453385	1.024446	-1.226730
H	1.087559	1.557999	0.329822
H	0.323520	3.873521	-2.557520
H	-0.957966	2.675825	-2.653291
H	-1.303618	4.286751	-2.027983
H	-2.394027	-1.737633	-1.249805
H	-1.288728	-1.671139	1.601262
H	1.130829	-2.338196	-1.902913
H	-0.149859	-1.153773	-2.114151
H	-0.554521	-2.841757	-1.865025
H	0.932646	-1.462160	1.777156
H	5.106968	-1.830874	0.458658
H	5.173073	-1.221424	2.108713
H	5.368536	2.359064	-0.097255

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C17	1.343377
O1	C18	1.422632
O2	C17	1.210349
C3	C8	1.542006
C3	H21	1.096914
C3	C9	1.524986
C3	C4	1.536532
C4	H23	1.096824
C4	H22	1.095484
C4	C5	1.527146
C5	H24	1.091477
C5	C6	1.526568
C5	H25	1.094683
C6	H27	1.095910
C6	H26	1.096022
C6	C7	1.533590
C7	C11	1.524568
C7	H28	1.096124
C7	C10	1.526370
C8	H30	1.094275
C8	C12	1.487537
C8	H29	1.095393
C9	H32	1.093063
C9	H31	1.092002
C9	H33	1.091491
C10	H35	1.092148
C10	H34	1.092269
C10	H36	1.092338
C11	H37	1.092063
C11	H39	1.092606
C11	H38	1.092434
C12	H40	1.086378
C12	C13	1.337574
C13	H41	1.086643
C13	C14	1.458726
C14	C15	1.496057
C14	C16	1.351538
C15	H43	1.092786
C15	H42	1.083698
C15	H44	1.089810
C16	C17	1.459914
C16	H45	1.084146
C18	C19	1.457843
C18	H47	1.090201
C18	H46	1.092683
C19	C20	1.200826
C20	H48	1.067159

Solvation input


CPCM Dielectric	-0.02284699Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.24253394	Eh
Nuclear Repulsion	1564.01286171	Eh
Electronic Energy	-2417.25539565	Eh
One Electron Energy	-4262.86582116	Eh
Two Electron Energy	1845.61042552	Eh
Potential Energy	-1702.38458283	Eh
Kinetic Energy	849.14204889	Eh
Virial Ratio	2.00482897
Dispersion correction	-0.023625694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.37143	27.18071	-1.19072
y	14.21807	-14.26847	-0.05040
z	-5.62684	6.13237	0.50553
μ [Debye]			3.29054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24253394	Eh
Final Single Point Energy	-853.26615963
CPCM Dielectric	-0.02284699	Eh
Nuclear Repulsion	1564.01286171	Eh
Dispersion correction	-0.023625694	Eh

Report data

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